Move stuff from pointgroup.h to pointgroups.c
Former-commit-id: 70431c71975fdbe21be76cf4d28f1f59614bd577
This commit is contained in:
Marek Nečada
parent
46e82e55e2
commit
36ea30952c
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@ -90,6 +90,203 @@ qpms_irot3_t *qpms_pg_canonical_elems(qpms_irot3_t *target,
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}
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}
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/// Returns the order of a given 3D point group type.
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/** For infinite groups returns 0. */
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qpms_gmi_t qpms_pg_order(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n ///< Number of rotations around main axis (only for finite axial groups).
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) {
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if (qpms_pg_is_finite_axial(cls))
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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switch(cls) {
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// Axial groups
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case QPMS_PGS_CN:
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return n;
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case QPMS_PGS_S2N:
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case QPMS_PGS_CNH:
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case QPMS_PGS_CNV:
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case QPMS_PGS_DN:
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return 2*n;
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case QPMS_PGS_DND:
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case QPMS_PGS_DNH:
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return 4*n;
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// Remaining polyhedral groups
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case QPMS_PGS_T:
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return 12;
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case QPMS_PGS_TD:
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case QPMS_PGS_TH:
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case QPMS_PGS_O:
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return 24;
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case QPMS_PGS_OH:
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return 48;
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case QPMS_PGS_I:
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return 60;
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case QPMS_PGS_IH:
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return 120;
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// Continuous axial groups
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case QPMS_PGS_CINF:
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case QPMS_PGS_CINFH:
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case QPMS_PGS_CINFV:
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case QPMS_PGS_DINF:
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case QPMS_PGS_DINFH:
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// Remaining continuous groups
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case QPMS_PGS_SO3:
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case QPMS_PGS_O3:
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return 0; // 0 is infinity :-)
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default:
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QPMS_WTF;
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}
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}
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/// Returns the number of canonical generators of a given 3D point group type.
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/** TODO what does it do for infinite (Lie) groups? */
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qpms_gmi_t qpms_pg_genset_size(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n ///< Number of rotations around main axis (only for axial groups).
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) {
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if (qpms_pg_is_finite_axial(cls)) {
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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// n = 1 needs special care:
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if (n==1)
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switch(cls) {
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case QPMS_PGS_CN: return 0; // triv.
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case QPMS_PGS_S2N: return 1; // Z_2
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case QPMS_PGS_CNH: return 1; // Dih_1
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case QPMS_PGS_CNV: return 1; // Dih_1
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case QPMS_PGS_DN: return 1; // Dih_1
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case QPMS_PGS_DND: return 2; // Dih_2
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case QPMS_PGS_DNH: return 2; // Dih_1 x Dih_1
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default: QPMS_WTF;
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}
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}
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switch(cls) {
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// Axial groups
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case QPMS_PGS_CN: return 1; // Z_n
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case QPMS_PGS_S2N: return 1; // Z_{2n}
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case QPMS_PGS_CNH: return 2; // Z_n x Dih_1
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case QPMS_PGS_CNV: return 2; // Dih_n
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case QPMS_PGS_DN: return 2; // Dih_n
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case QPMS_PGS_DND: return 2; // Dih_2n
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case QPMS_PGS_DNH: return 3; // Dih_n x Dih_1
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// Remaining polyhedral groups
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case QPMS_PGS_T: // return ???; // A_4
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case QPMS_PGS_TD: // return 2; // S_4
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case QPMS_PGS_TH: // A_4 x Z_2
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case QPMS_PGS_O: // S_4
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case QPMS_PGS_OH: // return 3; // S_4 x Z_2
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case QPMS_PGS_I: // A_5
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case QPMS_PGS_IH: // A_5 x Z_2
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// Continuous axial groups
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case QPMS_PGS_CINF:
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case QPMS_PGS_CINFH:
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case QPMS_PGS_CINFV:
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case QPMS_PGS_DINF:
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case QPMS_PGS_DINFH:
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// Remaining continuous groups
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case QPMS_PGS_SO3:
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case QPMS_PGS_O3:
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QPMS_NOT_IMPLEMENTED("Not yet implemented for this point group class.");
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default:
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QPMS_WTF;
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}
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}
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/// Fills an array of canonical generators of a given 3D point group type.
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/** TODO what does it do for infinite (Lie) groups? */
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qpms_gmi_t qpms_pg_genset(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n, ///< Number of rotations around main axis (only for axial groups).
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qpms_irot3_t gen[] ///< Target generator array
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) {
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if (qpms_pg_is_finite_axial(cls)) {
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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// n = 1 needs special care:
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if (n==1)
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switch(cls) {
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case QPMS_PGS_CN:
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return 0; // triv.
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case QPMS_PGS_S2N:
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gen[0] = QPMS_IROT3_INVERSION;
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return 1; // Z_2
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case QPMS_PGS_CNH:
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gen[0] = QPMS_IROT3_ZFLIP;
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return 1; // Dih_1
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case QPMS_PGS_CNV:
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gen[0] = QPMS_IROT3_XFLIP;
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return 1; // Dih_1
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case QPMS_PGS_DN:
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gen[0] = QPMS_IROT3_XROT_PI; // CHECKME
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return 1; // Dih_1
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case QPMS_PGS_DND:
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gen[0] = QPMS_IROT3_INVERSION;
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gen[1] = QPMS_IROT3_XFLIP;
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return 2; // Dih_2
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case QPMS_PGS_DNH: // CHECKME
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gen[0] = QPMS_IROT3_ZFLIP;
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gen[1] = QPMS_IROT3_XFLIP;
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return 2; // Dih_1 x Dih_1
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default: QPMS_WTF;
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}
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}
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switch(cls) {
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// Axial groups
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case QPMS_PGS_CN:
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gen[0] = qpms_irot3_zrot_Nk(n, 1);
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return 1; // Z_n
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case QPMS_PGS_S2N:
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gen[0].rot = qpms_quat_zrot_Nk(2*n, 1);
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gen[0].det = -1;
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return 1; // Z_{2n}
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case QPMS_PGS_CNH:
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gen[0] = qpms_irot3_zrot_Nk(n, 1);
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gen[1] = QPMS_IROT3_ZFLIP;
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return 2; // Z_n x Dih_1
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case QPMS_PGS_CNV:
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gen[0] = qpms_irot3_zrot_Nk(n, 1);
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gen[1] = QPMS_IROT3_XFLIP;
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return 2; // Dih_n
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case QPMS_PGS_DN:
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gen[0] = qpms_irot3_zrot_Nk(n, 1);
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gen[1] = QPMS_IROT3_XROT_PI;
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return 2; // Dih_n
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case QPMS_PGS_DND:
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gen[0].rot = qpms_quat_zrot_Nk(2*n, 1);
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gen[0].det = -1;
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gen[1] = QPMS_IROT3_XFLIP;
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return 2; // Dih_2n
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case QPMS_PGS_DNH:
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gen[0] = qpms_irot3_zrot_Nk(n, 1);
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gen[1] = QPMS_IROT3_ZFLIP;
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gen[2] = QPMS_IROT3_XFLIP;
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return 3; // Dih_n x Dih_1
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// Remaining polyhedral groups
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case QPMS_PGS_T: // return ???; // A_4
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case QPMS_PGS_TD: // return 2; // S_4
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case QPMS_PGS_TH: // A_4 x Z_2
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case QPMS_PGS_O: // S_4
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case QPMS_PGS_OH: // return 3; // S_4 x Z_2
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case QPMS_PGS_I: // A_5
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case QPMS_PGS_IH: // A_5 x Z_2
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// Continuous axial groups
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case QPMS_PGS_CINF:
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case QPMS_PGS_CINFH:
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case QPMS_PGS_CINFV:
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case QPMS_PGS_DINF:
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case QPMS_PGS_DINFH:
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// Remaining continuous groups
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case QPMS_PGS_SO3:
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case QPMS_PGS_O3:
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QPMS_NOT_IMPLEMENTED("Not yet implemented for this point group class.");
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default:
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QPMS_WTF;
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}
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}
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@ -49,53 +49,9 @@ int qpms_pg_irot3_approx_cmp_v(const void *, const void *);
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/// Returns the order of a given 3D point group type.
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/// Returns the order of a given 3D point group type.
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/** For infinite groups returns 0. */
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/** For infinite groups returns 0. */
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static inline qpms_gmi_t qpms_pg_order(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t qpms_pg_order(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n ///< Number of rotations around main axis (only for finite axial groups).
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qpms_gmi_t n ///< Number of rotations around main axis (only for finite axial groups).
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) {
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);
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if (qpms_pg_is_finite_axial(cls))
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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switch(cls) {
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// Axial groups
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case QPMS_PGS_CN:
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return n;
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case QPMS_PGS_S2N:
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case QPMS_PGS_CNH:
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case QPMS_PGS_CNV:
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case QPMS_PGS_DN:
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return 2*n;
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case QPMS_PGS_DND:
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case QPMS_PGS_DNH:
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return 4*n;
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// Remaining polyhedral groups
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case QPMS_PGS_T:
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return 12;
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case QPMS_PGS_TD:
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case QPMS_PGS_TH:
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case QPMS_PGS_O:
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return 24;
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case QPMS_PGS_OH:
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return 48;
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case QPMS_PGS_I:
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return 60;
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case QPMS_PGS_IH:
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return 120;
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// Continuous axial groups
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case QPMS_PGS_CINF:
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case QPMS_PGS_CINFH:
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case QPMS_PGS_CINFV:
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case QPMS_PGS_DINF:
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case QPMS_PGS_DINFH:
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// Remaining continuous groups
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case QPMS_PGS_SO3:
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case QPMS_PGS_O3:
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return 0; // 0 is infinity :-)
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default:
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QPMS_WTF;
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}
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}
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/// Generates the canonical elements of a given 3D point group type.
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/// Generates the canonical elements of a given 3D point group type.
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/** Uses the canonical generators and DPS. */
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/** Uses the canonical generators and DPS. */
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@ -107,152 +63,15 @@ qpms_irot3_t *qpms_pg_canonical_elems(
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/// Returns the number of canonical generators of a given 3D point group type.
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/// Returns the number of canonical generators of a given 3D point group type.
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/** TODO what does it do for infinite (Lie) groups? */
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/** TODO what does it do for infinite (Lie) groups? */
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static inline qpms_gmi_t qpms_pg_genset_size(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t qpms_pg_genset_size(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n ///< Number of rotations around main axis (only for axial groups).
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qpms_gmi_t n ///< Number of rotations around main axis (only for axial groups).
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) {
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);
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if (qpms_pg_is_finite_axial(cls)) {
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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// n = 1 needs special care:
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if (n==1)
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switch(cls) {
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case QPMS_PGS_CN: return 0; // triv.
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case QPMS_PGS_S2N: return 1; // Z_2
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case QPMS_PGS_CNH: return 1; // Dih_1
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case QPMS_PGS_CNV: return 1; // Dih_1
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case QPMS_PGS_DN: return 1; // Dih_1
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case QPMS_PGS_DND: return 2; // Dih_2
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case QPMS_PGS_DNH: return 2; // Dih_1 x Dih_1
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default: QPMS_WTF;
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}
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}
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switch(cls) {
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// Axial groups
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case QPMS_PGS_CN: return 1; // Z_n
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case QPMS_PGS_S2N: return 1; // Z_{2n}
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case QPMS_PGS_CNH: return 2; // Z_n x Dih_1
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case QPMS_PGS_CNV: return 2; // Dih_n
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case QPMS_PGS_DN: return 2; // Dih_n
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case QPMS_PGS_DND: return 2; // Dih_2n
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case QPMS_PGS_DNH: return 3; // Dih_n x Dih_1
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// Remaining polyhedral groups
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case QPMS_PGS_T: // return ???; // A_4
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case QPMS_PGS_TD: // return 2; // S_4
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case QPMS_PGS_TH: // A_4 x Z_2
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case QPMS_PGS_O: // S_4
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case QPMS_PGS_OH: // return 3; // S_4 x Z_2
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case QPMS_PGS_I: // A_5
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case QPMS_PGS_IH: // A_5 x Z_2
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// Continuous axial groups
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case QPMS_PGS_CINF:
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case QPMS_PGS_CINFH:
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case QPMS_PGS_CINFV:
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case QPMS_PGS_DINF:
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case QPMS_PGS_DINFH:
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// Remaining continuous groups
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case QPMS_PGS_SO3:
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case QPMS_PGS_O3:
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QPMS_NOT_IMPLEMENTED("Not yet implemented for this point group class.");
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default:
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QPMS_WTF;
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}
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}
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/// Fills an array of canonical generators of a given 3D point group type.
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/// Fills an array of canonical generators of a given 3D point group type.
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/** TODO what does it do for infinite (Lie) groups? */
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/** TODO what does it do for infinite (Lie) groups? */
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static inline qpms_gmi_t qpms_pg_genset(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t qpms_pg_genset(qpms_pointgroup_class cls, ///< Point group class.
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qpms_gmi_t n, ///< Number of rotations around main axis (only for axial groups).
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qpms_gmi_t n, ///< Number of rotations around main axis (only for axial groups).
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qpms_irot3_t gen[] ///< Target generator array
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qpms_irot3_t gen[] ///< Target generator array
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) {
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);
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if (qpms_pg_is_finite_axial(cls)) {
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QPMS_ENSURE(n > 0, "n must be at least 1 for finite axial groups");
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// n = 1 needs special care:
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if (n==1)
|
|
||||||
switch(cls) {
|
|
||||||
case QPMS_PGS_CN:
|
|
||||||
return 0; // triv.
|
|
||||||
case QPMS_PGS_S2N:
|
|
||||||
gen[0] = QPMS_IROT3_INVERSION;
|
|
||||||
return 1; // Z_2
|
|
||||||
case QPMS_PGS_CNH:
|
|
||||||
gen[0] = QPMS_IROT3_ZFLIP;
|
|
||||||
return 1; // Dih_1
|
|
||||||
case QPMS_PGS_CNV:
|
|
||||||
gen[0] = QPMS_IROT3_XFLIP;
|
|
||||||
return 1; // Dih_1
|
|
||||||
case QPMS_PGS_DN:
|
|
||||||
gen[0] = QPMS_IROT3_XROT_PI; // CHECKME
|
|
||||||
return 1; // Dih_1
|
|
||||||
case QPMS_PGS_DND:
|
|
||||||
gen[0] = QPMS_IROT3_INVERSION;
|
|
||||||
gen[1] = QPMS_IROT3_XFLIP;
|
|
||||||
return 2; // Dih_2
|
|
||||||
case QPMS_PGS_DNH: // CHECKME
|
|
||||||
gen[0] = QPMS_IROT3_ZFLIP;
|
|
||||||
gen[1] = QPMS_IROT3_XFLIP;
|
|
||||||
return 2; // Dih_1 x Dih_1
|
|
||||||
default: QPMS_WTF;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
switch(cls) {
|
|
||||||
// Axial groups
|
|
||||||
case QPMS_PGS_CN:
|
|
||||||
gen[0] = qpms_irot3_zrot_Nk(n, 1);
|
|
||||||
return 1; // Z_n
|
|
||||||
case QPMS_PGS_S2N:
|
|
||||||
gen[0].rot = qpms_quat_zrot_Nk(2*n, 1);
|
|
||||||
gen[0].det = -1;
|
|
||||||
return 1; // Z_{2n}
|
|
||||||
case QPMS_PGS_CNH:
|
|
||||||
gen[0] = qpms_irot3_zrot_Nk(n, 1);
|
|
||||||
gen[1] = QPMS_IROT3_ZFLIP;
|
|
||||||
return 2; // Z_n x Dih_1
|
|
||||||
case QPMS_PGS_CNV:
|
|
||||||
gen[0] = qpms_irot3_zrot_Nk(n, 1);
|
|
||||||
gen[1] = QPMS_IROT3_XFLIP;
|
|
||||||
return 2; // Dih_n
|
|
||||||
case QPMS_PGS_DN:
|
|
||||||
gen[0] = qpms_irot3_zrot_Nk(n, 1);
|
|
||||||
gen[1] = QPMS_IROT3_XROT_PI;
|
|
||||||
return 2; // Dih_n
|
|
||||||
case QPMS_PGS_DND:
|
|
||||||
gen[0].rot = qpms_quat_zrot_Nk(2*n, 1);
|
|
||||||
gen[0].det = -1;
|
|
||||||
gen[1] = QPMS_IROT3_XFLIP;
|
|
||||||
return 2; // Dih_2n
|
|
||||||
case QPMS_PGS_DNH:
|
|
||||||
gen[0] = qpms_irot3_zrot_Nk(n, 1);
|
|
||||||
gen[1] = QPMS_IROT3_ZFLIP;
|
|
||||||
gen[2] = QPMS_IROT3_XFLIP;
|
|
||||||
return 3; // Dih_n x Dih_1
|
|
||||||
|
|
||||||
// Remaining polyhedral groups
|
|
||||||
case QPMS_PGS_T: // return ???; // A_4
|
|
||||||
case QPMS_PGS_TD: // return 2; // S_4
|
|
||||||
case QPMS_PGS_TH: // A_4 x Z_2
|
|
||||||
case QPMS_PGS_O: // S_4
|
|
||||||
case QPMS_PGS_OH: // return 3; // S_4 x Z_2
|
|
||||||
case QPMS_PGS_I: // A_5
|
|
||||||
case QPMS_PGS_IH: // A_5 x Z_2
|
|
||||||
|
|
||||||
// Continuous axial groups
|
|
||||||
case QPMS_PGS_CINF:
|
|
||||||
case QPMS_PGS_CINFH:
|
|
||||||
case QPMS_PGS_CINFV:
|
|
||||||
case QPMS_PGS_DINF:
|
|
||||||
case QPMS_PGS_DINFH:
|
|
||||||
|
|
||||||
// Remaining continuous groups
|
|
||||||
case QPMS_PGS_SO3:
|
|
||||||
case QPMS_PGS_O3:
|
|
||||||
QPMS_NOT_IMPLEMENTED("Not yet implemented for this point group class.");
|
|
||||||
default:
|
|
||||||
QPMS_WTF;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
#endif //POINTGROUPS_H
|
#endif //POINTGROUPS_H
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue